def check_convert(path_out):
'''
Path_out is the out_file
'''
# ~#~#~#~#~#~#~#~#~#~ #
# R e f _ e n e r g y #
# ~#~#~#~#~#~#~#~#~#~ #
ref_energy = defaultdict(dict)
ref_energy["HBO.out"] = -100.0185822589
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# S e t _ p a r a m e t e r #
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
cmd = "cp {0}/tests/{1} .".format(qpackage_root, path_out)
subprocess.check_call([cmd], shell=True)
cmd = "qp_convert_output_to_ezfio.py {0}".format(path_out)
subprocess.check_call([cmd], shell=True)
# Test 2
cmd = "qp_edit -c {0}.ezfio".format(path_out)
subprocess.check_call([cmd], shell=True)
cmd = "qp_run SCF {0}.ezfio".format(path_out)
subprocess.check_call([cmd], shell=True)
# ~#~#~#~#~ #
# C h e c k #
# ~#~#~#~#~ #
ezfio.set_file("{0}.ezfio".format(path_out))
cur_e = ezfio.get_hartree_fock_energy()
ref_e = ref_energy[path_out]
if abs(cur_e - ref_e) <= precision:
subprocess.call(["rm {0}".format(path_out)], shell=True)
subprocess.call(["rm -R {0}.ezfio".format(path_out)], shell=True)
return True
else:
raise ValueError(get_error_message([ref_e], [cur_e]))
def check_convert(path_out):
'''
Path_out is the out_file
'''
# ~#~#~#~#~#~#~#~#~#~ #
# R e f _ e n e r g y #
# ~#~#~#~#~#~#~#~#~#~ #
ref_energy = defaultdict(dict)
ref_energy["HBO.out"] = -100.0185822589
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# S e t _ p a r a m e t e r #
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
cmd = "qp_convert_output_to_ezfio.py {0}".format(path_out)
subprocess.check_call([cmd], shell=True)
# Test 2
cmd = "qp_edit -c {0}.ezfio".format(path_out)
subprocess.check_call([cmd], shell=True)
cmd = "qp_run SCF {0}.ezfio".format(path_out)
subprocess.check_call([cmd], shell=True)
# ~#~#~#~#~ #
# C h e c k #
# ~#~#~#~#~ #
ezfio.set_file("{0}.ezfio".format(path_out))
cur_e = ezfio.get_hartree_fock_energy()
ref_e = ref_energy[path_out]
if abs(cur_e - ref_e) <= precision:
subprocess.call(["rm -R {0}.ezfio".format(path_out)], shell=True)
return True
else:
raise ValueError(get_error_message([ref_e], [cur_e]))
def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
"""
Run a simle by default hf
EZFIO path = geo.ezfio
"""
# ~#~#~#~#~#~#~#~#~#~ #
# R e f _ e n e r g y #
# ~#~#~#~#~#~#~#~#~#~ #
ref_energy = defaultdict(defaultdict)
ref_energy["sto-3g"]["methane"] = Energy(-39.7267433402, None)
ref_energy["vdz"]["SO2"] = Energy(None, -41.48912297776174)
ref_energy["vdz"]["HBO"] = Energy(None, -19.11982530413317)
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# G l o b a l _ v a r i a b l e #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
global has_hf_alredy
has_hf_alredy = True
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
init_folder(geo, basis, mult, pseudo)
ezfio.set_file("{0}.ezfio".format(geo))
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# S e t _ p a r a m e t e r #
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
ezfio.bielec_integrals_direct = False
ezfio.bielec_integrals_threshold_ao = 1.e-15
ezfio.bielec_integrals_disk_access_ao_integrals = "None"
ezfio.bielec_integrals_threshold_mo = 1.e-15
ezfio.bielec_integrals_disk_access_mo_integrals = "None"
ezfio.hartree_fock_mo_guess_type = "Huckel"
ezfio.hartree_fock_thresh_scf = 1.e-10
ezfio.hartree_fock_n_it_scf_max = 100
ezfio.pseudo_do_pseudo = pseudo
# ~#~#~ #
# R u n #
# ~#~#~ #
cmd = "qp_run SCF {0}.ezfio/".format(geo)
subprocess.check_call([cmd], shell=True)
# ~#~#~#~#~ #
# C h e c k #
# ~#~#~#~#~ #
cur_e = ezfio.get_hartree_fock_energy()
ref_e = ref_energy[basis][geo]
if pseudo:
ref_e = ref_e.with_pseudo
else:
ref_e = ref_e.without_pseudo
if abs(cur_e - ref_e) <= precision:
if remove_after_sucess:
subprocess.call(["rm -R {0}.ezfio".format(geo)], shell=True)
return True
else:
raise ValueError(get_error_message([ref_e], [cur_e]))
def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
"""
Run a simle by default hf
EZFIO path = geo.ezfio
"""
# ~#~#~#~#~#~#~#~#~#~ #
# R e f _ e n e r g y #
# ~#~#~#~#~#~#~#~#~#~ #
ref_energy = defaultdict(defaultdict)
ref_energy["sto-3g"]["methane"] = Energy(-39.7267433402, None)
ref_energy["vdz"]["SO2"] = Energy(None, -41.48912297776174)
# ref_energy["vdz"]["HBO"] = Energy(None, -19.1198231418)
ref_energy["vdz"]["HBO"] = Energy(None, -19.1198254041)
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# G l o b a l _ v a r i a b l e #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
global has_hf_alredy
has_hf_alredy = True
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
init_folder(geo, basis, mult, pseudo)
ezfio.set_file("{0}.ezfio".format(geo))
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
# S e t _ p a r a m e t e r #
# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
ezfio.integrals_bielec_direct = False
ezfio.integrals_bielec_threshold_ao = 1.e-15
ezfio.integrals_bielec_disk_access_ao_integrals = "None"
ezfio.integrals_bielec_threshold_mo = 1.e-15
ezfio.integrals_bielec_disk_access_mo_integrals = "None"
ezfio.hartree_fock_mo_guess_type = "Huckel"
ezfio.hartree_fock_thresh_scf = 1.e-10
ezfio.hartree_fock_n_it_scf_max = 100
ezfio.pseudo_do_pseudo = pseudo
# ~#~#~ #
# R u n #
# ~#~#~ #
# cmd = "{0}/Hartree_Fock/SCF {1}.ezfio/".format(QP_src,geo)
cmd = "qp_run SCF {0}.ezfio/".format(geo)
subprocess.check_call([cmd], shell=True)
# ~#~#~#~#~ #
# C h e c k #
# ~#~#~#~#~ #
cur_e = ezfio.get_hartree_fock_energy()
ref_e = ref_energy[basis][geo]
if pseudo:
ref_e = ref_e.with_pseudo
else:
ref_e = ref_e.without_pseudo
if abs(cur_e - ref_e) <= precision:
if remove_after_sucess:
subprocess.call(["rm -R {0}.ezfio".format(geo)], shell=True)
return True
else:
raise ValueError(get_error_message([ref_e], [cur_e]))